1-(1-methylpyrazol-3-yl)-3-thiophen-3-ylpropane-1,3-dione

C11H10N2O2S — CID 103119295

IUPAC1-(1-methylpyrazol-3-yl)-3-thiophen-3-ylpropane-1,3-dione
SMILESCn1ccc(C(=O)CC(=O)c2ccsc2)n1
InChIInChI=1S/C11H10N2O2S/c1-13-4-2-9(12-13)11(15)6-10(14)8-3-5-16-7-8/h2-5,7H,6H2,1H3
InChIKeyWFWUQIFAFFWQNP-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.94
Rot. Bonds4

About 1-(1-methylpyrazol-3-yl)-3-thiophen-3-ylpropane-1,3-dione

1-(1-methylpyrazol-3-yl)-3-thiophen-3-ylpropane-1,3-dione (PubChem CID 103119295) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 1-(1-methylpyrazol-3-yl)-3-thiophen-3-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-(1-methylpyrazol-3-yl)-3-thiophen-3-ylpropane-1,3-dione
PubChem CID103119295
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name1-(1-methylpyrazol-3-yl)-3-thiophen-3-ylpropane-1,3-dione
SMILESCn1ccc(C(=O)CC(=O)c2ccsc2)n1
InChIInChI=1S/C11H10N2O2S/c1-13-4-2-9(12-13)11(15)6-10(14)8-3-5-16-7-8/h2-5,7H,6H2,1H3
InChIKeyWFWUQIFAFFWQNP-UHFFFAOYSA-N
XLogP1.94
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-3-yl)-3-thiophen-3-ylpropane-1,3-dione?
The IUPAC name of 1-(1-methylpyrazol-3-yl)-3-thiophen-3-ylpropane-1,3-dione (CID 103119295) is 1-(1-methylpyrazol-3-yl)-3-thiophen-3-ylpropane-1,3-dione.
What is the SMILES notation for 1-(1-methylpyrazol-3-yl)-3-thiophen-3-ylpropane-1,3-dione?
The canonical SMILES for 1-(1-methylpyrazol-3-yl)-3-thiophen-3-ylpropane-1,3-dione is Cn1ccc(C(=O)CC(=O)c2ccsc2)n1.
What is the InChIKey of 1-(1-methylpyrazol-3-yl)-3-thiophen-3-ylpropane-1,3-dione?
The InChIKey is WFWUQIFAFFWQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-13-4-2-9(12-13)11(15)6-10(14)8-3-5-16-7-8/h2-5,7H,6H2,1H3.
What are the key properties of 1-(1-methylpyrazol-3-yl)-3-thiophen-3-ylpropane-1,3-dione?
1-(1-methylpyrazol-3-yl)-3-thiophen-3-ylpropane-1,3-dione has a molecular weight of 234.28 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-3-yl)-3-thiophen-3-ylpropane-1,3-dione is sourced from PubChem (CID 103119295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).